Cargando…
Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
[Image: see text] We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute–solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation mode...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100532/ https://www.ncbi.nlm.nih.gov/pubmed/36933225 http://dx.doi.org/10.1021/acs.jctc.2c01098 |